3-[1-(diethylamino)-1-oxopropan-2-yl]oxythiophene-2-carboxylic acid

C12H17NO4S — CID 63338401

IUPAC3-[1-(diethylamino)-1-oxopropan-2-yl]oxythiophene-2-carboxylic acid
SMILESCCN(CC)C(=O)C(C)Oc1ccsc1C(=O)O
InChIInChI=1S/C12H17NO4S/c1-4-13(5-2)11(14)8(3)17-9-6-7-18-10(9)12(15)16/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyFUYWHFCZFIJVQN-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.08
Rot. Bonds6

About 3-[1-(diethylamino)-1-oxopropan-2-yl]oxythiophene-2-carboxylic acid

3-[1-(diethylamino)-1-oxopropan-2-yl]oxythiophene-2-carboxylic acid (PubChem CID 63338401) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-[1-(diethylamino)-1-oxopropan-2-yl]oxythiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-(diethylamino)-1-oxopropan-2-yl]oxythiophene-2-carboxylic acid
PubChem CID63338401
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name3-[1-(diethylamino)-1-oxopropan-2-yl]oxythiophene-2-carboxylic acid
SMILESCCN(CC)C(=O)C(C)Oc1ccsc1C(=O)O
InChIInChI=1S/C12H17NO4S/c1-4-13(5-2)11(14)8(3)17-9-6-7-18-10(9)12(15)16/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyFUYWHFCZFIJVQN-UHFFFAOYSA-N
XLogP2.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(diethylamino)-1-oxopropan-2-yl]oxythiophene-2-carboxylic acid?
The IUPAC name of 3-[1-(diethylamino)-1-oxopropan-2-yl]oxythiophene-2-carboxylic acid (CID 63338401) is 3-[1-(diethylamino)-1-oxopropan-2-yl]oxythiophene-2-carboxylic acid.
What is the SMILES notation for 3-[1-(diethylamino)-1-oxopropan-2-yl]oxythiophene-2-carboxylic acid?
The canonical SMILES for 3-[1-(diethylamino)-1-oxopropan-2-yl]oxythiophene-2-carboxylic acid is CCN(CC)C(=O)C(C)Oc1ccsc1C(=O)O.
What is the InChIKey of 3-[1-(diethylamino)-1-oxopropan-2-yl]oxythiophene-2-carboxylic acid?
The InChIKey is FUYWHFCZFIJVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-4-13(5-2)11(14)8(3)17-9-6-7-18-10(9)12(15)16/h6-8H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 3-[1-(diethylamino)-1-oxopropan-2-yl]oxythiophene-2-carboxylic acid?
3-[1-(diethylamino)-1-oxopropan-2-yl]oxythiophene-2-carboxylic acid has a molecular weight of 271.34 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(diethylamino)-1-oxopropan-2-yl]oxythiophene-2-carboxylic acid is sourced from PubChem (CID 63338401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).